From a766b6a901896e3cbda898e085145eee24adefaa Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 23 Jun 2020 10:24:47 -0400 Subject: [PATCH] make sure numbers for atoms outside the compute group are zero --- src/compute_hexorder_atom.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/compute_hexorder_atom.cpp b/src/compute_hexorder_atom.cpp index 96d4c47678..b4ffd91b43 100644 --- a/src/compute_hexorder_atom.cpp +++ b/src/compute_hexorder_atom.cpp @@ -239,7 +239,7 @@ void ComputeHexOrderAtom::compute_peratom() } qn[0] = usum/nnn; qn[1] = vsum/nnn; - } + } else qn[0] = qn[1] = 0.0; } }